ethyl (2R,3R,4E)-2-amino-3-hydroxytetradec-4-enoate

• ChemBase编号: 160196
• 分子式: C16H31NO3
• 平均质量: 285.42224
• 单一同位素质量: 285.23039386
• SMILES: C(CCCCCCC/C=C/[C@H]([C@H](C(=O)OCC)N)O)C
• Canonical SMILES: CCCCCCCCC/C=C/[C@H]([C@H](C(=O)OCC)N)O
• InChI: InChI=1S/C16H31NO3/c1-3-5-6-7-8-9-10-11-12-13-14(18)15(17)16(19)20-4-2/h12-15,18H,3-11,17H2,1-2H3/b13-12+/t14-,15-/m1/s1
• InChIKey: KLGSSMZKPJPOGR-MSIAHBHRSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2R,3R,4E)-2-amino-3-hydroxytetradec-4-enoate
• IUPAC传统名: ethyl (2R,3R,4E)-2-amino-3-hydroxytetradec-4-enoate
• 别名: (2S,3R,4E)-2-Amino-3-hydroxy-4-tetradecen-1-carboxylate; (2S,3R,4E)-2-Amino-3-hydroxy-tetradecenoic Acid Ethyl Ester

登记号

• PubChem SID: 162254331
• PubChem CID: 71313276

理论计算性质

• Acid pKa: 13.982874
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2711592
• LogD (pH = 7.4): 3.5081491
• Log P: 3.6112819
• 摩尔折射率: 82.8731 cm^3
• 极化性: 32.866657 Å^3
• 极化表面积: 72.55 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - A611670

Intermediate in the preparation of sphingosine bases and derivatives.